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  20. <a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./at2619.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2619sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2619sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2619Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2619sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2619checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=trifluoromethyl%20or%20hexahydropyrimidine&amp;from=at2619" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2619contents.gif" alt="at2619 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1840-o1841&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808027232">doi:10.1107/S1600536808027232</a></font> ]</p></div>
  21. <h3>2-[2-Chloro-5-(trifluoromethyl)phenyl]hexahydropyrimidine monohydrate</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fun,%20H.-K.">H.-K. Fun</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kia,%20R.">R. Kia</a></h3>
  22. <div class="abstract">
  23. <a name="abstract"></a>
  24. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  25. </div>
  26. <!-- endheading2div --><p>The molecule of the title compound, C<span class="inf"><sub>11</sub></span>H<span class="inf"><sub>12</sub></span>ClF<span class="inf"><sub>3</sub></span>N<span class="inf"><sub>2</sub></span>&middot;H<span class="inf"><sub>2</sub></span>O, is a substituted hexahydropyrimidine. There are two crystallographically independent molecules (<span class="it"><i>A</i></span> and <span class="it"><i>B</i></span>) and two water molecules in the asymmetric unit of the title compound. Intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />Cl (&times; 2), C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />F, and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N (&times; 2) hydrogen bonds generate <span class="it"><i>S</i></span>(5) ring motifs. The dihedral angle between the two benzene rings is 8.17&nbsp;(11)&deg;. The F atoms in molecule <span class="it"><i>B</i></span> are disordered over four positions with refined site-occupancies of <span class="it"><i>ca</i></span> 0.35/0.19/0.29/0.17 for the four components. In the crystal structure, molecules are arranged into one-dimensional extended chains along the <span class="it"><i>c</i></span> axis and are further stacked along the <span class="it"><i>a</i></span> axis by directed four-membered O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O-H interactions, forming two-dimensional networks parallel to the <span class="it"><i>ac</i></span> plane. The short distances between the centroids of the benzene rings (3.8002-3.8327&nbsp;&Aring;) indicate the existence of <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" />-<img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions. In addition, the crystal structure is further stabilized by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O, O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N (&times; 4), N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />Cl and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O (&times; 2) hydrogen-bonding interactions.</p></div>
  27. <!-- endabstractdiv -->
  28. <div class="contentslist">
  29. <ul>
  30. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  31. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  32. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  33. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  34. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  35. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  36. <li><a title="(I)" href="#chemicalname1">2-[2-Chloro-5-(trifluoromethyl)phenyl]hexahydropyrimidine monohydrate </a><ul>
  37. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
  38. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
  39. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
  40. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
  41. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
  42. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
  43. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
  44. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
  45. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
  46. </ul></li>
  47. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
  48. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
  49. </ul>
  50. </div>
  51. <!-- endcontentslistdiv -->
  52. <div class="comment">
  53. <a name="comment"></a>
  54. <div class="heading2">
  55. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  56. </div>
  57. <!-- endheading2div --><p>Hexahydropyrimidines are prepared classically by condensations of substituted
  58. propane-1,3-diamines with aldehydes and ketones. Hexahydropyrimidines are
  59. biologically important. <i>N,N'</i>-Bisalkylhexahydro pyrimidines are
  60. effective against Ehrlich carcinoma, LK lymphoma, and Staphylococcus aureus.
  61. The hexahydropyrimidine skeleton occurs in alkaloids such as verbamethine and
  62. verbametrine. <i>N</i>-Substituted hexahydropyrimidines are synthetic
  63. intermediates for recently discovered spermidine-nitroimidazole drugs for the
  64. treatment of A549 lung carcinoma and structural units in new trypanothione
  65. reductase inhibiting ligands for the regulation of oxidative stress in
  66. parasitic cells. Benzo-fused hexahydropyrimidines or
  67. 1,2,3,4-tetrahydroquinazolines are potential <i>R</i>-adrenergic blockers and
  68. possess antiplatelet activity.</p><p>In the title compound (I) (Fig. 1), intramolecular C&#8212;H&#183;&#183;&#183;Cl (<i>x</i> 2),
  69. C&#8212;H&#183;&#183;&#183;F, and C&#8212;H&#183;&#183;&#183;N (<i>x</i> 2) hydrogen bonds generate <i>S</i>(5) ring
  70. motifs (Bernstein <i>et al.</i>, 1995). The bond lengths and angles are
  71. within
  72. normal ranges (Allen <i>et al.</i>, 1987). There are two
  73. crystallographically
  74. independent molecules (A, and B) and two water molecules in the asymmetric
  75. unit of the title compound. The dihedral angle between the two benzene rings
  76. is 8.17&#160;(11)&#176;. The pyrimidine rings in molecules A and B adopt chair
  77. conformation with the puckering parameter (Cremer &amp; Pople, 1975)
  78. Q=0.603&#160;(3)&#176;;
  79. <span style="font-family:Times">&#952;</span>=1.2&#160;(3)&#176;; <span style="font-family:Times">&#966;</span>=31&#160;(9)&#176; for ring A and Q=0.601&#160;(3)&#176;; <span style="font-family:Times">&#952;</span>=2.5&#160;(3)&#176;; <span style="font-family:Times">&#966;</span>=48&#160;(6)&#176;
  80. for ring B. The CF<sub>3</sub> fragment in molecule B, was disordered over four
  81. positions with the refined site-occupancies of
  82. 0.351&#160;(7)/0.189&#160;(5)/0.289&#160;(9)/0.168&#160;(6) for these four components, respectively.
  83. In the crystal structure, molecules are arranged into 1-D extended chains along
  84. the <i>c</i>-axis and are further stacked along the <i>a</i>-axis by directed
  85. four-membered O&#8212;H&#183;&#183;&#183;O&#8212;H interactions to form 2-D networks which is
  86. parralell to <i>ac</i>-plane. The short distances between the centroids of the
  87. benzene rings prove an existence of <span style="font-family:Times">&#960;</span>-<span style="font-family:Times">&#960;</span> interactions with distances of
  88. 3.8002&#8211;3.8327 &#197;. In addition, the crystal structure is further stabilized
  89. by N&#8212;H&#183;&#183;&#183;O, O&#8212;H&#183;&#183;&#183;N (<i>x</i> 4), N&#8212;H&#183;&#183;&#183;Cl, and C&#8212;H&#183;&#183;&#183;O (<i>x</i> 2)
  90. hydrogen bonding interactions.</p>
  91. </div>
  92. <!-- endcommentdiv -->
  93. <div class="relatedliterature">
  94. <a name="relatedliterature"></a>
  95. <div class="heading2">
  96. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  97. </div>
  98. <!-- endheading2div --><p>For bond-lengts data, see: Allen <i>et al.</i> (1987). For hydrogen-bond
  99. motifs,
  100. see: Bernstein <i>et al.</i> (1995). For ring conformations, see:
  101. Cremer &amp;
  102. Pople (1975). For related literature and properties, see, for example:
  103. Riebsomer &amp; Morey (1950); Finch <i>et al.</i> (1952); Drandarov
  104. <i>et al.</i>
  105. (1999); Siddiqui <i>et al.</i> (1999); Horvath (1997);
  106. Katritzky <i>et al.</i>
  107. (2002).</p>
  108. </div>
  109. <!-- endrelatedliteraturediv -->
  110. <div class="experimental">
  111. <a name="experimental"></a>
  112. <div class="heading2">
  113. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  114. </div>
  115. <!-- endheading2div --><p>The title compound was synthesized based on the previous method (Finch <i>et
  116. al.</i>, 1952). Single crystals suitable for <i>X</i>-ray diffraction
  117. were
  118. obtained by evaporation of an ethanol solution at room temperature.</p>
  119. </div>
  120. <!-- endexperimentaldiv -->
  121. <div class="refinement">
  122. <a name="refinement"></a>
  123. <div class="heading2">
  124. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  125. </div>
  126. <!-- endheading2div --><p>H atoms bound to the N atoms and water molecules were initially found from the
  127. difference Fourier map and refined freely with the parent atoms. The rest of
  128. the hydrogen atoms were positioned geometrically and refined as
  129. riding model with
  130. <i>U</i><sub>iso</sub>(H) = 1.2 <i>U</i><sub>eq</sub>(C). The disordered fluorine atoms of the
  131. CF<sub>3</sub> fragment in molecule B were refined isotropically using C&#8212;F bonds
  132. distance restraint of 1.300&#160;(5). Their displacement parameters were restrained
  133. using rigid bond model.</p>
  134. </div>
  135. <!-- endrefinementdiv -->
  136. <div class="computingdetails">
  137. <a name="computingdetails"></a>
  138. <div class="heading2">
  139. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  140. </div>
  141. <!-- endheading2div --><p>Data collection: <i>APEX2</i> (Bruker, 2005); cell refinement: <i>APEX2</i>; data reduction: <i>SAINT</i> (Bruker, 2005); program(s) used to solve structure: <i>SHELXTL</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXTL</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2003).</p>
  142. </div>
  143. <!-- endcomputingdetailsdiv -->
  144. <div class="schemes">
  145. <a href="./at2619scheme1.gif"></a>
  146. </div>
  147. <!-- endschemesdiv -->
  148. <div class="figures">
  149. <div class="tablewrap">
  150. <a name="figures"></a>
  151. <div class="heading2">
  152. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  153. </div>
  154. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
  155. <colgroup span="2">
  156. <col width="110"></col>
  157. <col></col>
  158. </colgroup>
  159. <tr><td class="nodecs" align="center" width="110">
  160. <a href="./at2619fig1.html"><img width="100" src="./at2619fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
  161. </td><td class="nodecs" valign="middle" >
  162. <font size="2">Fig. 1. The molecular structure of (I), showing 40% probability displacement
  163. ellipsoids. For clarity, only hydrogen atoms of the water molecules and those
  164. H atoms involved in intramolecular and intermolecular interactions (shown as
  165. dashed lines) were drawn. Open bonds indicate the minor disordered component.</font>
  166. </td></tr>
  167. <tr><td class="nodecs" align="center" width="110">
  168. <a href="./at2619fig2.html"><img width="100" src="./at2619fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
  169. </td><td class="nodecs" valign="middle" >
  170. <font size="2">Fig. 2. The crystal packing of the major component of (I), viewed down the
  171. <i>a</i>-axis, showing 1-D extended
  172. chains along the <i>c</i>-axis and stacking of these chains along the
  173. <i>a</i>-axis. Intra and intermolecular interactions are shown as dashed
  174. lines.</font>
  175. </td></tr>
  176. <tr><td class="nodecs" align="center" width="110">
  177. <a href="./at2619fig3.html"><img width="100" src="./at2619fig3thm.gif" alt="[Figure 3]" align="middle"/></a>
  178. </td><td class="nodecs" valign="middle" >
  179. <font size="2">Fig. 3. The crystal structure of the major component of (I), showing 1-D extended
  180. chains along the
  181. <i>a</i>-axis.</font>
  182. </td></tr>
  183. </table>
  184. </div>
  185. </div>
  186. <!-- endfiguresdiv -->
  187. <div class="datablock1">
  188. <div class="heading2">
  189. <a name="chemicalname1"></a>2-[2-Chloro-5-(trifluoromethyl)phenyl]hexahydropyrimidine monohydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  190. </div>
  191. <!-- endheading2div -->
  192. <div class="tablewrapcrystaldatalong">
  193. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  194. <colgroup span="2">
  195. <col width="50%"></col>
  196. <col width="50%"></col>
  197. </colgroup>
  198. <tr><td width="50%" class="tabledata" >C<sub>11</sub>H<sub>12</sub>Cl<sub>1</sub>F<sub>3</sub>N<sub>2</sub>&#183;H<sub>2</sub>O<sub>1</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1168</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 282.69</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.496 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol: -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 6400 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 7.0745 (2) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.4&#8211;23.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 18.6119 (5) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.33 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 19.0631 (5) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 100.0 (1) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 91.010 (2)&#186;</td><td width="50%" class="tabledata" >Block, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2509.65 (12) &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.24 &#215; 0.05 &#215; 0.02 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
  199. </div>
  200. <!-- endtablewrapcrystaldatalongdiv -->
  201. <div class="tablewrapdatacollectionlong">
  202. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  203. <colgroup span="2">
  204. <col width="50%"></col>
  205. <col width="50%"></col>
  206. </colgroup>
  207. <tr><td width="50%" class="tabledata" >Bruker SMART APEXII CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >7308 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >4995 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.053</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 100.0(1) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 30.1&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 2.1&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>9&#8594;9</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.924, <i>T</i><sub>max</sub> = 0.992</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>26&#8594;20</td></tr><tr><td width="50%" class="tabledata" >30107 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>16&#8594;26</td></tr></table><!-- endtabledatatable -->
  208. </div>
  209. <!-- endtablewrapdatacollectionlongdiv -->
  210. <div class="tablewraprefinementdatalong">
  211. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  212. <colgroup span="2">
  213. <col width="50%"></col>
  214. <col width="50%"></col>
  215. </colgroup>
  216. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.064</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.145</td><td width="50%" class="tabledata" >&#160; <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0411<i>P</i>)<sup>2</sup> + 3.5237<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.08</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td width="50%" class="tabledata" >7308 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.61 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >379 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.60 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >41 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
  217. </div>
  218. <!-- endtablewraprefinementdatalongdiv -->
  219. <div class="tablewrapcrystaldatashort">
  220. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  221. <colgroup span="2">
  222. <col width="50%"></col>
  223. <col width="50%"></col>
  224. </colgroup>
  225. <tr><td width="50%" class="tabledata" >C<sub>11</sub>H<sub>12</sub>Cl<sub>1</sub>F<sub>3</sub>N<sub>2</sub>&#183;H<sub>2</sub>O<sub>1</sub></td><td width="50%" class="tabledata" ><i>V</i> = 2509.65 (12) &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 282.69</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 7.0745 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.33 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 18.6119 (5) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 100.0 (1) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 19.0631 (5) &#197;</td><td width="50%" class="tabledata" >0.24 &#215; 0.05 &#215; 0.02 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 91.010 (2)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
  226. </div>
  227. <!-- endtablewrapcrystaldatashortdiv -->
  228. <div class="tablewrapdatacollectionshort">
  229. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  230. <colgroup span="2">
  231. <col width="50%"></col>
  232. <col width="50%"></col>
  233. </colgroup>
  234. <tr><td width="50%" class="tabledata" >Bruker SMART APEXII CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >7308 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" >4995 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.924, <i>T</i><sub>max</sub> = 0.992</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.053</td></tr><tr><td width="50%" class="tabledata" >30107 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
  235. </div>
  236. <!-- endtablewrapdatacollectionshortdiv -->
  237. <div class="tablewraprefinementdatashort">
  238. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  239. <colgroup span="2">
  240. <col width="50%"></col>
  241. <col width="50%"></col>
  242. </colgroup>
  243. <tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.064</td><td width="50%" class="tabledata" >41 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.145</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.08</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.61 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >7308 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.60 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >379 parameters</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
  244. </div>
  245. <!-- endtablewraprefinementdatashortdiv -->
  246. <div class="specialdetails">
  247. <div class="tablewrap">
  248. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  249. <table style="table-layout:fixed" width="100%" class="tabledata">
  250. <tr><td class="tabledata"><p><b>Experimental</b>. The low-temperature data was collected with the Oxford Cyrosystem Cobra
  251. low-temperature attachment.</p></td></tr>
  252. <tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
  253. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
  254. into account individually in the estimation of e.s.d.'s in distances, angles
  255. and torsion angles; correlations between e.s.d.'s in cell parameters are only
  256. used when they are defined by crystal symmetry. An approximate (isotropic)
  257. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
  258. planes.</p></td></tr>
  259. <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
  260. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
  261. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
  262. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
  263. <span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
  264. and is not relevant to the choice of reflections for refinement.
  265. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
  266. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
  267. even larger.</p></td></tr></table>
  268. </div>
  269. </div>
  270. <!-- endspecialdetailsdiv -->
  271. <div class="tablewrapcoords">
  272. <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" >Occ. (&lt;1)</td></tr><tr><td class="tabledata" >Cl1A</td><td class="tabledata" >0.20441 (9)</td><td class="tabledata" >0.10260 (4)</td><td class="tabledata" >0.33890 (4)</td><td class="tabledata" >0.02426 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >F1A</td><td class="tabledata" >0.1451 (3)</td><td class="tabledata" >0.40379 (9)</td><td class="tabledata" >0.52585 (9)</td><td class="tabledata" >0.0364 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >F2A</td><td class="tabledata" >0.0671 (3)</td><td class="tabledata" >0.44306 (10)</td><td class="tabledata" >0.42408 (11)</td><td class="tabledata" >0.0431 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >F3A</td><td class="tabledata" >0.3579 (2)</td><td class="tabledata" >0.43149 (10)</td><td class="tabledata" >0.45284 (10)</td><td class="tabledata" >0.0382 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1A</td><td class="tabledata" >0.0590 (3)</td><td class="tabledata" >0.15070 (12)</td><td class="tabledata" >0.56007 (12)</td><td class="tabledata" >0.0182 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2A</td><td class="tabledata" >0.3521 (3)</td><td class="tabledata" >0.10898 (12)</td><td class="tabledata" >0.51715 (12)</td><td class="tabledata" >0.0182 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" >0.1928 (3)</td><td class="tabledata" >0.18840 (15)</td><td class="tabledata" >0.37603 (14)</td><td class="tabledata" >0.0195 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" >0.2034 (3)</td><td class="tabledata" >0.24683 (16)</td><td class="tabledata" >0.33062 (14)</td><td class="tabledata" >0.0226 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2AA</td><td class="tabledata" >0.2129</td><td class="tabledata" >0.2397</td><td class="tabledata" >0.2825</td><td class="tabledata" >0.027*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" >0.1998 (3)</td><td class="tabledata" >0.31528 (16)</td><td class="tabledata" >0.35780 (14)</td><td class="tabledata" >0.0227 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3AA</td><td class="tabledata" >0.2056</td><td class="tabledata" >0.3548</td><td class="tabledata" >0.3280</td><td class="tabledata" >0.027*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" >0.1874 (3)</td><td class="tabledata" >0.32524 (14)</td><td class="tabledata" >0.42968 (14)</td><td class="tabledata" >0.0193 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" >0.1752 (3)</td><td class="tabledata" >0.26648 (14)</td><td class="tabledata" >0.47436 (14)</td><td class="tabledata" >0.0169 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5AA</td><td class="tabledata" >0.1667</td><td class="tabledata" >0.2739</td><td class="tabledata" >0.5224</td><td class="tabledata" >0.020*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" >0.1758 (3)</td><td class="tabledata" >0.19653 (14)</td><td class="tabledata" >0.44817 (13)</td><td class="tabledata" >0.0163 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" >0.1603 (3)</td><td class="tabledata" >0.13238 (14)</td><td class="tabledata" >0.49649 (13)</td><td class="tabledata" >0.0176 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7AA</td><td class="tabledata" >0.0946</td><td class="tabledata" >0.0932</td><td class="tabledata" >0.4719</td><td class="tabledata" >0.021*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" >0.0401 (4)</td><td class="tabledata" >0.08749 (15)</td><td class="tabledata" >0.60549 (14)</td><td class="tabledata" >0.0234 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8AA</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0277</td><td class="tabledata" >0.0498</td><td class="tabledata" >0.5805</td><td class="tabledata" >0.028*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8AB</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0309</td><td class="tabledata" >0.1000</td><td class="tabledata" >0.6468</td><td class="tabledata" >0.028*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" >0.2355 (4)</td><td class="tabledata" >0.06120 (16)</td><td class="tabledata" >0.62705 (15)</td><td class="tabledata" >0.0246 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9AA</td><td class="tabledata" >0.2249</td><td class="tabledata" >0.0184</td><td class="tabledata" >0.6558</td><td class="tabledata" >0.030*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9AB</td><td class="tabledata" >0.3003</td><td class="tabledata" >0.0979</td><td class="tabledata" >0.6545</td><td class="tabledata" >0.030*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" >0.3474 (4)</td><td class="tabledata" >0.04425 (15)</td><td class="tabledata" >0.56176 (15)</td><td class="tabledata" >0.0240 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.4751</td><td class="tabledata" >0.0300</td><td class="tabledata" >0.5749</td><td class="tabledata" >0.029*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" >0.2883</td><td class="tabledata" >0.0049</td><td class="tabledata" >0.5362</td><td class="tabledata" >0.029*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" >0.1886 (4)</td><td class="tabledata" >0.40020 (15)</td><td class="tabledata" >0.45793 (15)</td><td class="tabledata" >0.0224 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl1B</td><td class="tabledata" >0.70385 (9)</td><td class="tabledata" >0.13065 (3)</td><td class="tabledata" >0.38275 (3)</td><td class="tabledata" >0.02102 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11B</td><td class="tabledata" >0.6923 (5)</td><td class="tabledata" >0.43786 (17)</td><td class="tabledata" >0.29294 (17)</td><td class="tabledata" >0.0364 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >F4</td><td class="tabledata" >0.5910 (12)</td><td class="tabledata" >0.4539 (3)</td><td class="tabledata" >0.2403 (5)</td><td class="tabledata" >0.0226 (12)*</td><td class="tabledata" >0.351&#160;(7)</td></tr><tr><td class="tabledata" >F5</td><td class="tabledata" >0.6856 (18)</td><td class="tabledata" >0.4849 (5)</td><td class="tabledata" >0.3431 (5)</td><td class="tabledata" >0.0241 (10)*</td><td class="tabledata" >0.351&#160;(7)</td></tr><tr><td class="tabledata" >F6</td><td class="tabledata" >0.8935 (10)</td><td class="tabledata" >0.4523 (3)</td><td class="tabledata" >0.2682 (4)</td><td class="tabledata" >0.0163 (15)*</td><td class="tabledata" >0.351&#160;(7)</td></tr><tr><td class="tabledata" >F4B</td><td class="tabledata" >0.7521 (16)</td><td class="tabledata" >0.4863 (4)</td><td class="tabledata" >0.3361 (5)</td><td class="tabledata" >0.0226 (12)*</td><td class="tabledata" >0.189&#160;(5)</td></tr><tr><td class="tabledata" >F5B</td><td class="tabledata" >0.716 (2)</td><td class="tabledata" >0.4505 (6)</td><td class="tabledata" >0.2289 (7)</td><td class="tabledata" >0.041 (4)*</td><td class="tabledata" >0.189&#160;(5)</td></tr><tr><td class="tabledata" >F6B</td><td class="tabledata" >0.4747 (12)</td><td class="tabledata" >0.4605 (4)</td><td class="tabledata" >0.2919 (6)</td><td class="tabledata" >0.021 (2)*</td><td class="tabledata" >0.189&#160;(5)</td></tr><tr><td class="tabledata" >F4C</td><td class="tabledata" >0.8220 (14)</td><td class="tabledata" >0.4554 (3)</td><td class="tabledata" >0.2541 (5)</td><td class="tabledata" >0.025 (2)*</td><td class="tabledata" >0.288&#160;(9)</td></tr><tr><td class="tabledata" >F5C</td><td class="tabledata" >0.6978 (15)</td><td class="tabledata" >0.4818 (5)</td><td class="tabledata" >0.3569 (5)</td><td class="tabledata" >0.0241 (10)*</td><td class="tabledata" >0.288&#160;(9)</td></tr><tr><td class="tabledata" >F6C</td><td class="tabledata" >0.5245 (14)</td><td class="tabledata" >0.4566 (3)</td><td class="tabledata" >0.2635 (5)</td><td class="tabledata" >0.027 (2)*</td><td class="tabledata" >0.288&#160;(9)</td></tr><tr><td class="tabledata" >F4D</td><td class="tabledata" >0.639 (2)</td><td class="tabledata" >0.4462 (6)</td><td class="tabledata" >0.2155 (8)</td><td class="tabledata" >0.0226 (12)*</td><td class="tabledata" >0.167&#160;(6)</td></tr><tr><td class="tabledata" >F5D</td><td class="tabledata" >0.619 (2)</td><td class="tabledata" >0.4824 (6)</td><td class="tabledata" >0.3297 (7)</td><td class="tabledata" >0.0241 (10)*</td><td class="tabledata" >0.167&#160;(6)</td></tr><tr><td class="tabledata" >F6D</td><td class="tabledata" >0.866 (2)</td><td class="tabledata" >0.4612 (8)</td><td class="tabledata" >0.2826 (8)</td><td class="tabledata" >0.029 (4)*</td><td class="tabledata" >0.167&#160;(6)</td></tr><tr><td class="tabledata" >N1B</td><td class="tabledata" >0.8534 (3)</td><td class="tabledata" >0.15394 (12)</td><td class="tabledata" >0.20979 (12)</td><td class="tabledata" >0.0178 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2B</td><td class="tabledata" >0.5654 (3)</td><td class="tabledata" >0.20191 (12)</td><td class="tabledata" >0.16508 (12)</td><td class="tabledata" >0.0189 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1B</td><td class="tabledata" >0.6915 (3)</td><td class="tabledata" >0.21978 (14)</td><td class="tabledata" >0.35477 (14)</td><td class="tabledata" >0.0183 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2B</td><td class="tabledata" >0.6998 (3)</td><td class="tabledata" >0.27234 (15)</td><td class="tabledata" >0.40623 (14)</td><td class="tabledata" >0.0200 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2BA</td><td class="tabledata" >0.7062</td><td class="tabledata" >0.2599</td><td class="tabledata" >0.4535</td><td class="tabledata" >0.024*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3B</td><td class="tabledata" >0.6985 (4)</td><td class="tabledata" >0.34360 (15)</td><td class="tabledata" >0.38604 (15)</td><td class="tabledata" >0.0230 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3BA</td><td class="tabledata" >0.7045</td><td class="tabledata" >0.3797</td><td class="tabledata" >0.4197</td><td class="tabledata" >0.028*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4B</td><td class="tabledata" >0.6883 (4)</td><td class="tabledata" >0.36098 (15)</td><td class="tabledata" >0.31531 (15)</td><td class="tabledata" >0.0226 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5B</td><td class="tabledata" >0.6763 (3)</td><td class="tabledata" >0.30779 (14)</td><td class="tabledata" >0.26472 (14)</td><td class="tabledata" >0.0204 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5BA</td><td class="tabledata" >0.6687</td><td class="tabledata" >0.3205</td><td class="tabledata" >0.2176</td><td class="tabledata" >0.024*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6B</td><td class="tabledata" >0.6756 (3)</td><td class="tabledata" >0.23534 (14)</td><td class="tabledata" >0.28350 (13)</td><td class="tabledata" >0.0167 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7B</td><td class="tabledata" >0.6615 (3)</td><td class="tabledata" >0.17660 (14)</td><td class="tabledata" >0.22863 (14)</td><td class="tabledata" >0.0181 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7BA</td><td class="tabledata" >0.5927</td><td class="tabledata" >0.1355</td><td class="tabledata" >0.2477</td><td class="tabledata" >0.022*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8B</td><td class="tabledata" >0.8473 (4)</td><td class="tabledata" >0.09305 (15)</td><td class="tabledata" >0.16030 (15)</td><td class="tabledata" >0.0241 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8BA</td><td class="tabledata" >0.7840</td><td class="tabledata" >0.0524</td><td class="tabledata" >0.1814</td><td class="tabledata" >0.029*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8BB</td><td class="tabledata" >0.9748</td><td class="tabledata" >0.0785</td><td class="tabledata" >0.1488</td><td class="tabledata" >0.029*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9B</td><td class="tabledata" >0.7411 (4)</td><td class="tabledata" >0.11657 (15)</td><td class="tabledata" >0.09448 (15)</td><td class="tabledata" >0.0243 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9BA</td><td class="tabledata" >0.8109</td><td class="tabledata" >0.1544</td><td class="tabledata" >0.0714</td><td class="tabledata" >0.029*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9BB</td><td class="tabledata" >0.7294</td><td class="tabledata" >0.0764</td><td class="tabledata" >0.0623</td><td class="tabledata" >0.029*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10B</td><td class="tabledata" >0.5465 (4)</td><td class="tabledata" >0.14364 (15)</td><td class="tabledata" >0.11302 (16)</td><td class="tabledata" >0.0251 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10C</td><td class="tabledata" >0.4817</td><td class="tabledata" >0.1613</td><td class="tabledata" >0.0712</td><td class="tabledata" >0.030*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10D</td><td class="tabledata" >0.4723</td><td class="tabledata" >0.1047</td><td class="tabledata" >0.1322</td><td class="tabledata" >0.030*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.3328 (3)</td><td class="tabledata" >0.80736 (12)</td><td class="tabledata" >0.43314 (11)</td><td class="tabledata" >0.0258 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2W</td><td class="tabledata" >0.1595 (3)</td><td class="tabledata" >0.24257 (12)</td><td class="tabledata" >0.16075 (11)</td><td class="tabledata" >0.0240 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1NA</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.054 (5)</td><td class="tabledata" >0.1675 (17)</td><td class="tabledata" >0.5461 (17)</td><td class="tabledata" >0.034 (9)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2NA</td><td class="tabledata" >0.410 (5)</td><td class="tabledata" >0.0988 (19)</td><td class="tabledata" >0.478 (2)</td><td class="tabledata" >0.046 (11)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1NB</td><td class="tabledata" >0.908 (4)</td><td class="tabledata" >0.1397 (17)</td><td class="tabledata" >0.2501 (17)</td><td class="tabledata" >0.029 (9)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2NB</td><td class="tabledata" >0.457 (5)</td><td class="tabledata" >0.2150 (17)</td><td class="tabledata" >0.1772 (16)</td><td class="tabledata" >0.028 (8)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1W1</td><td class="tabledata" >0.370 (5)</td><td class="tabledata" >0.777 (2)</td><td class="tabledata" >0.402 (2)</td><td class="tabledata" >0.053 (12)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2W1</td><td class="tabledata" >0.440 (5)</td><td class="tabledata" >0.8277 (19)</td><td class="tabledata" >0.4430 (18)</td><td class="tabledata" >0.037 (10)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1W2</td><td class="tabledata" >0.056 (5)</td><td class="tabledata" >0.2231 (18)</td><td class="tabledata" >0.1680 (18)</td><td class="tabledata" >0.035 (9)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2W2</td><td class="tabledata" >0.131 (5)</td><td class="tabledata" >0.277 (2)</td><td class="tabledata" >0.1315 (19)</td><td class="tabledata" >0.043 (11)*</td><td class="tabledata" ></td></tr></table>
  273. </div>
  274. <!-- endtablewrapcoordsdiv -->
  275. <div class="tablewrapadps">
  276. <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >Cl1A</td><td class="tabledata" >0.0223 (3)</td><td class="tabledata" >0.0306 (4)</td><td class="tabledata" >0.0199 (3)</td><td class="tabledata" >0.0021 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0072 (3)</td></tr><tr><td class="tabledata" >F1A</td><td class="tabledata" >0.0535 (11)</td><td class="tabledata" >0.0211 (9)</td><td class="tabledata" >0.0352 (11)</td><td class="tabledata" >0.0018 (8)</td><td class="tabledata" >0.0155 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (8)</td></tr><tr><td class="tabledata" >F2A</td><td class="tabledata" >0.0460 (11)</td><td class="tabledata" >0.0220 (10)</td><td class="tabledata" >0.0606 (14)</td><td class="tabledata" >0.0058 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0230 (10)</td><td class="tabledata" >0.0078 (9)</td></tr><tr><td class="tabledata" >F3A</td><td class="tabledata" >0.0254 (9)</td><td class="tabledata" >0.0295 (10)</td><td class="tabledata" >0.0599 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0107 (7)</td><td class="tabledata" >0.0116 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0090 (9)</td></tr><tr><td class="tabledata" >N1A</td><td class="tabledata" >0.0174 (10)</td><td class="tabledata" >0.0182 (12)</td><td class="tabledata" >0.0192 (11)</td><td class="tabledata" >0.0007 (8)</td><td class="tabledata" >0.0042 (8)</td><td class="tabledata" >0.0018 (9)</td></tr><tr><td class="tabledata" >N2A</td><td class="tabledata" >0.0168 (10)</td><td class="tabledata" >0.0200 (12)</td><td class="tabledata" >0.0180 (12)</td><td class="tabledata" >0.0028 (8)</td><td class="tabledata" >0.0025 (8)</td><td class="tabledata" >0.0027 (9)</td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" >0.0153 (11)</td><td class="tabledata" >0.0243 (14)</td><td class="tabledata" >0.0188 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0012 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (11)</td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" >0.0179 (12)</td><td class="tabledata" >0.0352 (17)</td><td class="tabledata" >0.0146 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (11)</td><td class="tabledata" >0.0013 (10)</td><td class="tabledata" >0.0029 (12)</td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" >0.0185 (12)</td><td class="tabledata" >0.0286 (16)</td><td class="tabledata" >0.0209 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (10)</td><td class="tabledata" >0.0100 (12)</td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" >0.0142 (11)</td><td class="tabledata" >0.0205 (14)</td><td class="tabledata" >0.0232 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (10)</td><td class="tabledata" >0.0047 (11)</td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" >0.0152 (11)</td><td class="tabledata" >0.0205 (14)</td><td class="tabledata" >0.0150 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (9)</td><td class="tabledata" >0.0007 (9)</td><td class="tabledata" >0.0005 (10)</td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" >0.0141 (11)</td><td class="tabledata" >0.0192 (13)</td><td class="tabledata" >0.0155 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (9)</td><td class="tabledata" >0.0005 (10)</td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" >0.0169 (11)</td><td class="tabledata" >0.0180 (13)</td><td class="tabledata" >0.0179 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0004 (9)</td><td class="tabledata" >0.0000 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0033 (11)</td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" >0.0277 (13)</td><td class="tabledata" >0.0231 (15)</td><td class="tabledata" >0.0197 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (11)</td><td class="tabledata" >0.0076 (11)</td><td class="tabledata" >0.0024 (11)</td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" >0.0332 (14)</td><td class="tabledata" >0.0208 (14)</td><td class="tabledata" >0.0199 (14)</td><td class="tabledata" >0.0039 (11)</td><td class="tabledata" >0.0027 (11)</td><td class="tabledata" >0.0056 (11)</td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" >0.0282 (14)</td><td class="tabledata" >0.0174 (14)</td><td class="tabledata" >0.0264 (15)</td><td class="tabledata" >0.0069 (11)</td><td class="tabledata" >0.0008 (11)</td><td class="tabledata" >0.0043 (11)</td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" >0.0185 (12)</td><td class="tabledata" >0.0246 (15)</td><td class="tabledata" >0.0242 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0002 (10)</td><td class="tabledata" >0.0064 (12)</td></tr><tr><td class="tabledata" >Cl1B</td><td class="tabledata" >0.0223 (3)</td><td class="tabledata" >0.0196 (3)</td><td class="tabledata" >0.0212 (3)</td><td class="tabledata" >0.0010 (2)</td><td class="tabledata" >0.0028 (2)</td><td class="tabledata" >0.0060 (3)</td></tr><tr><td class="tabledata" >C11B</td><td class="tabledata" >0.057 (2)</td><td class="tabledata" >0.0221 (16)</td><td class="tabledata" >0.0300 (18)</td><td class="tabledata" >0.0024 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0044 (14)</td></tr><tr><td class="tabledata" >N1B</td><td class="tabledata" >0.0179 (10)</td><td class="tabledata" >0.0163 (11)</td><td class="tabledata" >0.0191 (12)</td><td class="tabledata" >0.0035 (8)</td><td class="tabledata" >0.0014 (9)</td><td class="tabledata" >0.0031 (9)</td></tr><tr><td class="tabledata" >N2B</td><td class="tabledata" >0.0137 (10)</td><td class="tabledata" >0.0225 (12)</td><td class="tabledata" >0.0204 (12)</td><td class="tabledata" >0.0015 (8)</td><td class="tabledata" >0.0005 (8)</td><td class="tabledata" >0.0015 (9)</td></tr><tr><td class="tabledata" >C1B</td><td class="tabledata" >0.0144 (11)</td><td class="tabledata" >0.0186 (13)</td><td class="tabledata" >0.0221 (14)</td><td class="tabledata" >0.0010 (9)</td><td class="tabledata" >0.0028 (10)</td><td class="tabledata" >0.0033 (11)</td></tr><tr><td class="tabledata" >C2B</td><td class="tabledata" >0.0157 (11)</td><td class="tabledata" >0.0246 (15)</td><td class="tabledata" >0.0197 (14)</td><td class="tabledata" >0.0009 (10)</td><td class="tabledata" >0.0025 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (11)</td></tr><tr><td class="tabledata" >C3B</td><td class="tabledata" >0.0201 (12)</td><td class="tabledata" >0.0236 (15)</td><td class="tabledata" >0.0253 (15)</td><td class="tabledata" >0.0010 (10)</td><td class="tabledata" >0.0020 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0045 (12)</td></tr><tr><td class="tabledata" >C4B</td><td class="tabledata" >0.0202 (12)</td><td class="tabledata" >0.0185 (14)</td><td class="tabledata" >0.0293 (15)</td><td class="tabledata" >0.0012 (10)</td><td class="tabledata" >0.0018 (11)</td><td class="tabledata" >0.0016 (12)</td></tr><tr><td class="tabledata" >C5B</td><td class="tabledata" >0.0204 (12)</td><td class="tabledata" >0.0203 (14)</td><td class="tabledata" >0.0204 (14)</td><td class="tabledata" >0.0002 (10)</td><td class="tabledata" >0.0026 (10)</td><td class="tabledata" >0.0035 (11)</td></tr><tr><td class="tabledata" >C6B</td><td class="tabledata" >0.0132 (11)</td><td class="tabledata" >0.0175 (13)</td><td class="tabledata" >0.0196 (13)</td><td class="tabledata" >0.0000 (9)</td><td class="tabledata" >0.0034 (9)</td><td class="tabledata" >0.0007 (10)</td></tr><tr><td class="tabledata" >C7B</td><td class="tabledata" >0.0165 (11)</td><td class="tabledata" >0.0182 (13)</td><td class="tabledata" >0.0199 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (9)</td><td class="tabledata" >0.0034 (10)</td><td class="tabledata" >0.0031 (11)</td></tr><tr><td class="tabledata" >C8B</td><td class="tabledata" >0.0299 (14)</td><td class="tabledata" >0.0160 (14)</td><td class="tabledata" >0.0263 (15)</td><td class="tabledata" >0.0040 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0012 (11)</td></tr><tr><td class="tabledata" >C9B</td><td class="tabledata" >0.0321 (14)</td><td class="tabledata" >0.0205 (15)</td><td class="tabledata" >0.0203 (14)</td><td class="tabledata" >0.0019 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (11)</td></tr><tr><td class="tabledata" >C10B</td><td class="tabledata" >0.0264 (14)</td><td class="tabledata" >0.0219 (15)</td><td class="tabledata" >0.0270 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0039 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (12)</td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.0178 (9)</td><td class="tabledata" >0.0318 (12)</td><td class="tabledata" >0.0279 (11)</td><td class="tabledata" >0.0006 (8)</td><td class="tabledata" >0.0029 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0099 (10)</td></tr><tr><td class="tabledata" >O2W</td><td class="tabledata" >0.0183 (9)</td><td class="tabledata" >0.0300 (12)</td><td class="tabledata" >0.0236 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (8)</td><td class="tabledata" >0.0003 (8)</td><td class="tabledata" >0.0074 (9)</td></tr></table>
  277. </div>
  278. <!-- endtablewrapadpsdiv -->
  279. <div class="tablewrapgeomlong">
  280. <a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  281. <colgroup span="4">
  282. <col width="30%"></col>
  283. <col width="20%"></col>
  284. <col width="30%"></col>
  285. <col width="20%"></col>
  286. </colgroup>
  287. <tr><td width="30%" class="tabledata" >Cl1A&#8212;C1A</td><td width="20%" class="tabledata" >1.749&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;F5</td><td width="20%" class="tabledata" >1.298&#160;(10)</td></tr><tr><td width="30%" class="tabledata" >F1A&#8212;C11A</td><td width="20%" class="tabledata" >1.338&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;F6D</td><td width="20%" class="tabledata" >1.323&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >F2A&#8212;C11A</td><td width="20%" class="tabledata" >1.331&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;F6C</td><td width="20%" class="tabledata" >1.350&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >F3A&#8212;C11A</td><td width="20%" class="tabledata" >1.337&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;F5C</td><td width="20%" class="tabledata" >1.467&#160;(10)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A</td><td width="20%" class="tabledata" >1.459&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;C4B</td><td width="20%" class="tabledata" >1.493&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A</td><td width="20%" class="tabledata" >1.468&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;F4D</td><td width="20%" class="tabledata" >1.525&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;H1NA</td><td width="20%" class="tabledata" >0.90&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;F6</td><td width="20%" class="tabledata" >1.532&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C7A</td><td width="20%" class="tabledata" >1.472&#160;(3)</td><td width="30%" class="tabledata" >N1B&#8212;C7B</td><td width="20%" class="tabledata" >1.472&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A</td><td width="20%" class="tabledata" >1.475&#160;(3)</td><td width="30%" class="tabledata" >N1B&#8212;C8B</td><td width="20%" class="tabledata" >1.475&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;H2NA</td><td width="20%" class="tabledata" >0.88&#160;(4)</td><td width="30%" class="tabledata" >N1B&#8212;H1NB</td><td width="20%" class="tabledata" >0.89&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A</td><td width="20%" class="tabledata" >1.391&#160;(4)</td><td width="30%" class="tabledata" >N2B&#8212;C7B</td><td width="20%" class="tabledata" >1.457&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A</td><td width="20%" class="tabledata" >1.393&#160;(4)</td><td width="30%" class="tabledata" >N2B&#8212;C10B</td><td width="20%" class="tabledata" >1.475&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A</td><td width="20%" class="tabledata" >1.376&#160;(4)</td><td width="30%" class="tabledata" >N2B&#8212;H2NB</td><td width="20%" class="tabledata" >0.84&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;H2AA</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C1B&#8212;C2B</td><td width="20%" class="tabledata" >1.386&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A</td><td width="20%" class="tabledata" >1.387&#160;(4)</td><td width="30%" class="tabledata" >C1B&#8212;C6B</td><td width="20%" class="tabledata" >1.392&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;H3AA</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C2B&#8212;C3B</td><td width="20%" class="tabledata" >1.381&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A</td><td width="20%" class="tabledata" >1.390&#160;(4)</td><td width="30%" class="tabledata" >C2B&#8212;H2BA</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C11A</td><td width="20%" class="tabledata" >1.495&#160;(4)</td><td width="30%" class="tabledata" >C3B&#8212;C4B</td><td width="20%" class="tabledata" >1.387&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A</td><td width="20%" class="tabledata" >1.394&#160;(4)</td><td width="30%" class="tabledata" >C3B&#8212;H3BA</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;H5AA</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C4B&#8212;C5B</td><td width="20%" class="tabledata" >1.384&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C7A</td><td width="20%" class="tabledata" >1.513&#160;(4)</td><td width="30%" class="tabledata" >C5B&#8212;C6B</td><td width="20%" class="tabledata" >1.395&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;H7AA</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C5B&#8212;H5BA</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A</td><td width="20%" class="tabledata" >1.516&#160;(4)</td><td width="30%" class="tabledata" >C6B&#8212;C7B</td><td width="20%" class="tabledata" >1.515&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;H8AA</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C7B&#8212;H7BA</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;H8AB</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C8B&#8212;C9B</td><td width="20%" class="tabledata" >1.516&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C10A</td><td width="20%" class="tabledata" >1.520&#160;(4)</td><td width="30%" class="tabledata" >C8B&#8212;H8BA</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;H9AA</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C8B&#8212;H8BB</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;H9AB</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9B&#8212;C10B</td><td width="20%" class="tabledata" >1.514&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;H10A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9B&#8212;H9BA</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;H10B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9B&#8212;H9BB</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl1B&#8212;C1B</td><td width="20%" class="tabledata" >1.744&#160;(3)</td><td width="30%" class="tabledata" >C10B&#8212;H10C</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C11B&#8212;F5D</td><td width="20%" class="tabledata" >1.209&#160;(11)</td><td width="30%" class="tabledata" >C10B&#8212;H10D</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C11B&#8212;F4C</td><td width="20%" class="tabledata" >1.233&#160;(8)</td><td width="30%" class="tabledata" >O1W&#8212;H1W1</td><td width="20%" class="tabledata" >0.86&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C11B&#8212;F5B</td><td width="20%" class="tabledata" >1.257&#160;(13)</td><td width="30%" class="tabledata" >O1W&#8212;H2W1</td><td width="20%" class="tabledata" >0.87&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C11B&#8212;F4</td><td width="20%" class="tabledata" >1.258&#160;(6)</td><td width="30%" class="tabledata" >O2W&#8212;H1W2</td><td width="20%" class="tabledata" >0.83&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C11B&#8212;F4B</td><td width="20%" class="tabledata" >1.287&#160;(5)</td><td width="30%" class="tabledata" >O2W&#8212;H2W2</td><td width="20%" class="tabledata" >0.87&#160;(4)</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N1A&#8212;C8A</td><td width="20%" class="tabledata" >110.7&#160;(2)</td><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >122.5&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N1A&#8212;H1NA</td><td width="20%" class="tabledata" >107&#160;(2)</td><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >22.3&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;N1A&#8212;H1NA</td><td width="20%" class="tabledata" >111&#160;(2)</td><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >9.3&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N2A&#8212;C10A</td><td width="20%" class="tabledata" >111.5&#160;(2)</td><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >86.0&#160;(9)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N2A&#8212;H2NA</td><td width="20%" class="tabledata" >106&#160;(2)</td><td width="30%" class="tabledata" >F6C&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >102.2&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;N2A&#8212;H2NA</td><td width="20%" class="tabledata" >109&#160;(2)</td><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >118.8&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C1A&#8212;C2A</td><td width="20%" class="tabledata" >122.4&#160;(2)</td><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >116.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C1A&#8212;Cl1A</td><td width="20%" class="tabledata" >120.3&#160;(2)</td><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >117.4&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;Cl1A</td><td width="20%" class="tabledata" >117.2&#160;(2)</td><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >116.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C2A&#8212;C1A</td><td width="20%" class="tabledata" >119.2&#160;(2)</td><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >119.7&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C2A&#8212;H2AA</td><td width="20%" class="tabledata" >120.4</td><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >115.7&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A&#8212;H2AA</td><td width="20%" class="tabledata" >120.4</td><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >112.3&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;C4A</td><td width="20%" class="tabledata" >119.8&#160;(3)</td><td width="30%" class="tabledata" >F6C&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >110.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;H3AA</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >F5C&#8212;C11B&#8212;C4B</td><td width="20%" class="tabledata" >107.3&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C3A&#8212;H3AA</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >113.0&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C5A</td><td width="20%" class="tabledata" >120.4&#160;(3)</td><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >64.3&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C11A</td><td width="20%" class="tabledata" >118.7&#160;(2)</td><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >22.4&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C4A&#8212;C11A</td><td width="20%" class="tabledata" >120.9&#160;(2)</td><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >22.6&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;C6A</td><td width="20%" class="tabledata" >121.0&#160;(2)</td><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >128.4&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;H5AA</td><td width="20%" class="tabledata" >119.5</td><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >129.3&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C5A&#8212;H5AA</td><td width="20%" class="tabledata" >119.5</td><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >92.1&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C5A</td><td width="20%" class="tabledata" >117.2&#160;(2)</td><td width="30%" class="tabledata" >F6C&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >51.0&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >121.6&#160;(2)</td><td width="30%" class="tabledata" >F5C&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >138.6&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >121.2&#160;(2)</td><td width="30%" class="tabledata" >C4B&#8212;C11B&#8212;F4D</td><td width="20%" class="tabledata" >111.6&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A&#8212;N2A</td><td width="20%" class="tabledata" >108.1&#160;(2)</td><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >118.0&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A&#8212;C6A</td><td width="20%" class="tabledata" >111.3&#160;(2)</td><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >20.4&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C7A&#8212;C6A</td><td width="20%" class="tabledata" >108.7&#160;(2)</td><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >61.9&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A&#8212;H7AA</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >103.4&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C7A&#8212;H7AA</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >77.1&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C7A&#8212;H7AA</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >98.9&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;C9A</td><td width="20%" class="tabledata" >109.0&#160;(2)</td><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >12.7&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;H8AA</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >F6C&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >129.9&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C8A&#8212;H8AA</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >F5C&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >98.4&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;H8AB</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >C4B&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >106.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C8A&#8212;H8AB</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >F4D&#8212;C11B&#8212;F6</td><td width="20%" class="tabledata" >84.2&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >H8AA&#8212;C8A&#8212;H8AB</td><td width="20%" class="tabledata" >108.3</td><td width="30%" class="tabledata" >C7B&#8212;N1B&#8212;C8B</td><td width="20%" class="tabledata" >111.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;C10A</td><td width="20%" class="tabledata" >109.3&#160;(2)</td><td width="30%" class="tabledata" >C7B&#8212;N1B&#8212;H1NB</td><td width="20%" class="tabledata" >105&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;H9AA</td><td width="20%" class="tabledata" >109.8</td><td width="30%" class="tabledata" >C8B&#8212;N1B&#8212;H1NB</td><td width="20%" class="tabledata" >109&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;C9A&#8212;H9AA</td><td width="20%" class="tabledata" >109.8</td><td width="30%" class="tabledata" >C7B&#8212;N2B&#8212;C10B</td><td width="20%" class="tabledata" >110.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;H9AB</td><td width="20%" class="tabledata" >109.8</td><td width="30%" class="tabledata" >C7B&#8212;N2B&#8212;H2NB</td><td width="20%" class="tabledata" >106&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;C9A&#8212;H9AB</td><td width="20%" class="tabledata" >109.8</td><td width="30%" class="tabledata" >C10B&#8212;N2B&#8212;H2NB</td><td width="20%" class="tabledata" >109&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >H9AA&#8212;C9A&#8212;H9AB</td><td width="20%" class="tabledata" >108.3</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;C6B</td><td width="20%" class="tabledata" >123.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A&#8212;C9A</td><td width="20%" class="tabledata" >108.6&#160;(2)</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;Cl1B</td><td width="20%" class="tabledata" >117.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A&#8212;H10A</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >C6B&#8212;C1B&#8212;Cl1B</td><td width="20%" class="tabledata" >119.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C10A&#8212;H10A</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >C3B&#8212;C2B&#8212;C1B</td><td width="20%" class="tabledata" >118.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >C3B&#8212;C2B&#8212;H2BA</td><td width="20%" class="tabledata" >120.6</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >C1B&#8212;C2B&#8212;H2BA</td><td width="20%" class="tabledata" >120.6</td></tr><tr><td width="30%" class="tabledata" >H10A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >108.3</td><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;C4B</td><td width="20%" class="tabledata" >119.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F2A&#8212;C11A&#8212;F3A</td><td width="20%" class="tabledata" >106.0&#160;(2)</td><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;H3BA</td><td width="20%" class="tabledata" >120.2</td></tr><tr><td width="30%" class="tabledata" >F2A&#8212;C11A&#8212;F1A</td><td width="20%" class="tabledata" >106.4&#160;(2)</td><td width="30%" class="tabledata" >C4B&#8212;C3B&#8212;H3BA</td><td width="20%" class="tabledata" >120.2</td></tr><tr><td width="30%" class="tabledata" >F3A&#8212;C11A&#8212;F1A</td><td width="20%" class="tabledata" >105.7&#160;(2)</td><td width="30%" class="tabledata" >C5B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" >120.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F2A&#8212;C11A&#8212;C4A</td><td width="20%" class="tabledata" >112.6&#160;(2)</td><td width="30%" class="tabledata" >C5B&#8212;C4B&#8212;C11B</td><td width="20%" class="tabledata" >119.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F3A&#8212;C11A&#8212;C4A</td><td width="20%" class="tabledata" >112.3&#160;(2)</td><td width="30%" class="tabledata" >C3B&#8212;C4B&#8212;C11B</td><td width="20%" class="tabledata" >120.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F1A&#8212;C11A&#8212;C4A</td><td width="20%" class="tabledata" >113.3&#160;(2)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;C6B</td><td width="20%" class="tabledata" >120.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F4C</td><td width="20%" class="tabledata" >119.8&#160;(7)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;H5BA</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F5B</td><td width="20%" class="tabledata" >120.0&#160;(8)</td><td width="30%" class="tabledata" >C6B&#8212;C5B&#8212;H5BA</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F5B</td><td width="20%" class="tabledata" >41.9&#160;(7)</td><td width="30%" class="tabledata" >C1B&#8212;C6B&#8212;C5B</td><td width="20%" class="tabledata" >116.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F4</td><td width="20%" class="tabledata" >93.2&#160;(7)</td><td width="30%" class="tabledata" >C1B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >121.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F4</td><td width="20%" class="tabledata" >83.0&#160;(5)</td><td width="30%" class="tabledata" >C5B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >121.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F4</td><td width="20%" class="tabledata" >42.6&#160;(8)</td><td width="30%" class="tabledata" >N2B&#8212;C7B&#8212;N1B</td><td width="20%" class="tabledata" >108.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F4B</td><td width="20%" class="tabledata" >44.6&#160;(8)</td><td width="30%" class="tabledata" >N2B&#8212;C7B&#8212;C6B</td><td width="20%" class="tabledata" >111.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F4B</td><td width="20%" class="tabledata" >87.6&#160;(7)</td><td width="30%" class="tabledata" >N1B&#8212;C7B&#8212;C6B</td><td width="20%" class="tabledata" >109.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F4B</td><td width="20%" class="tabledata" >116.3&#160;(8)</td><td width="30%" class="tabledata" >N2B&#8212;C7B&#8212;H7BA</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F4B</td><td width="20%" class="tabledata" >121.4&#160;(6)</td><td width="30%" class="tabledata" >N1B&#8212;C7B&#8212;H7BA</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F5</td><td width="20%" class="tabledata" >24.3&#160;(6)</td><td width="30%" class="tabledata" >C6B&#8212;C7B&#8212;H7BA</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F5</td><td width="20%" class="tabledata" >107.5&#160;(6)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;C9B</td><td width="20%" class="tabledata" >108.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F5</td><td width="20%" class="tabledata" >126.7&#160;(7)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;H8BA</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F5</td><td width="20%" class="tabledata" >113.6&#160;(5)</td><td width="30%" class="tabledata" >C9B&#8212;C8B&#8212;H8BA</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;F5</td><td width="20%" class="tabledata" >21.9&#160;(6)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;H8BB</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F6D</td><td width="20%" class="tabledata" >105.7&#160;(9)</td><td width="30%" class="tabledata" >C9B&#8212;C8B&#8212;H8BB</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F6D</td><td width="20%" class="tabledata" >28.3&#160;(7)</td><td width="30%" class="tabledata" >H8BA&#8212;C8B&#8212;H8BB</td><td width="20%" class="tabledata" >108.4</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F6D</td><td width="20%" class="tabledata" >69.8&#160;(10)</td><td width="30%" class="tabledata" >C10B&#8212;C9B&#8212;C8B</td><td width="20%" class="tabledata" >110.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F6D</td><td width="20%" class="tabledata" >108.7&#160;(8)</td><td width="30%" class="tabledata" >C10B&#8212;C9B&#8212;H9BA</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;F6D</td><td width="20%" class="tabledata" >64.5&#160;(8)</td><td width="30%" class="tabledata" >C8B&#8212;C9B&#8212;H9BA</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;F6D</td><td width="20%" class="tabledata" >86.2&#160;(8)</td><td width="30%" class="tabledata" >C10B&#8212;C9B&#8212;H9BB</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >71.4&#160;(8)</td><td width="30%" class="tabledata" >C8B&#8212;C9B&#8212;H9BB</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >109.8&#160;(6)</td><td width="30%" class="tabledata" >H9BA&#8212;C9B&#8212;H9BB</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >71.2&#160;(8)</td><td width="30%" class="tabledata" >N2B&#8212;C10B&#8212;C9B</td><td width="20%" class="tabledata" >109.2&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >28.7&#160;(4)</td><td width="30%" class="tabledata" >N2B&#8212;C10B&#8212;H10C</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >111.2&#160;(6)</td><td width="30%" class="tabledata" >C9B&#8212;C10B&#8212;H10C</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >95.1&#160;(6)</td><td width="30%" class="tabledata" >N2B&#8212;C10B&#8212;H10D</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;F6C</td><td width="20%" class="tabledata" >131.7&#160;(8)</td><td width="30%" class="tabledata" >C9B&#8212;C10B&#8212;H10D</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >30.9&#160;(8)</td><td width="30%" class="tabledata" >H10C&#8212;C10B&#8212;H10D</td><td width="20%" class="tabledata" >108.3</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >110.0&#160;(7)</td><td width="30%" class="tabledata" >H1W1&#8212;O1W&#8212;H2W1</td><td width="20%" class="tabledata" >99&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;F5C</td><td width="20%" class="tabledata" >134.4&#160;(7)</td><td width="30%" class="tabledata" >H1W2&#8212;O2W&#8212;H2W2</td><td width="20%" class="tabledata" >104&#160;(3)</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C1A&#8212;C2A&#8212;C3A</td><td width="20%" class="tabledata" >0.9&#160;(4)</td><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >36.6&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >Cl1A&#8212;C1A&#8212;C2A&#8212;C3A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.32&#160;(19)</td><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>161.8&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A&#8212;C3A&#8212;C4A</td><td width="20%" class="tabledata" >0.6&#160;(4)</td><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >173.8&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;C4A&#8212;C5A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1&#160;(4)</td><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>89.4&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;C4A&#8212;C11A</td><td width="20%" class="tabledata" >178.5&#160;(2)</td><td width="30%" class="tabledata" >F6C&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >67.3&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C5A&#8212;C6A</td><td width="20%" class="tabledata" >0.2&#160;(4)</td><td width="30%" class="tabledata" >F5C&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >177.8&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;C4A&#8212;C5A&#8212;C6A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.4&#160;(2)</td><td width="30%" class="tabledata" >F4D&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >12.4&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;C6A&#8212;C5A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.9&#160;(4)</td><td width="30%" class="tabledata" >F6&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>77.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >Cl1A&#8212;C1A&#8212;C6A&#8212;C5A</td><td width="20%" class="tabledata" >177.39&#160;(18)</td><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>34.1&#160;(9)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >178.7&#160;(2)</td><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" >120.7&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >Cl1A&#8212;C1A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.0&#160;(3)</td><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" >168.0&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;C6A&#8212;C1A</td><td width="20%" class="tabledata" >1.3&#160;(3)</td><td width="30%" class="tabledata" >F4&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>144.0&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.3&#160;(2)</td><td width="30%" class="tabledata" >F4B&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" >17.5&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;N1A&#8212;C7A&#8212;N2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>62.4&#160;(3)</td><td width="30%" class="tabledata" >F5&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>6.9&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;N1A&#8212;C7A&#8212;C6A</td><td width="20%" class="tabledata" >178.3&#160;(2)</td><td width="30%" class="tabledata" >F6D&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" >89.9&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;N2A&#8212;C7A&#8212;N1A</td><td width="20%" class="tabledata" >61.8&#160;(3)</td><td width="30%" class="tabledata" >F6C&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>113.4&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;N2A&#8212;C7A&#8212;C6A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>177.3&#160;(2)</td><td width="30%" class="tabledata" >F5C&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.8&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C7A&#8212;N1A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>153.3&#160;(2)</td><td width="30%" class="tabledata" >F4D&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>168.2&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A&#8212;C7A&#8212;N1A</td><td width="20%" class="tabledata" >27.3&#160;(3)</td><td width="30%" class="tabledata" >F6&#8212;C11B&#8212;C4B&#8212;C3B</td><td width="20%" class="tabledata" >101.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C7A&#8212;N2A</td><td width="20%" class="tabledata" >87.8&#160;(3)</td><td width="30%" class="tabledata" >C3B&#8212;C4B&#8212;C5B&#8212;C6B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A&#8212;C7A&#8212;N2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>91.6&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;C4B&#8212;C5B&#8212;C6B</td><td width="20%" class="tabledata" >178.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N1A&#8212;C8A&#8212;C9A</td><td width="20%" class="tabledata" >61.3&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;C6B&#8212;C5B</td><td width="20%" class="tabledata" >2.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;C9A&#8212;C10A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>57.6&#160;(3)</td><td width="30%" class="tabledata" >Cl1B&#8212;C1B&#8212;C6B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.75&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N2A&#8212;C10A&#8212;C9A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>59.3&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;C10A&#8212;N2A</td><td width="20%" class="tabledata" >56.3&#160;(3)</td><td width="30%" class="tabledata" >Cl1B&#8212;C1B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >2.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C11A&#8212;F2A</td><td width="20%" class="tabledata" >48.9&#160;(3)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;C6B&#8212;C1B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C4A&#8212;C11A&#8212;F2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>131.5&#160;(3)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >179.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C11A&#8212;F3A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>70.7&#160;(3)</td><td width="30%" class="tabledata" >C10B&#8212;N2B&#8212;C7B&#8212;N1B</td><td width="20%" class="tabledata" >62.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C4A&#8212;C11A&#8212;F3A</td><td width="20%" class="tabledata" >108.9&#160;(3)</td><td width="30%" class="tabledata" >C10B&#8212;N2B&#8212;C7B&#8212;C6B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C11A&#8212;F1A</td><td width="20%" class="tabledata" >169.7&#160;(2)</td><td width="30%" class="tabledata" >C8B&#8212;N1B&#8212;C7B&#8212;N2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>63.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C4A&#8212;C11A&#8212;F1A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>10.7&#160;(3)</td><td width="30%" class="tabledata" >C8B&#8212;N1B&#8212;C7B&#8212;C6B</td><td width="20%" class="tabledata" >175.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C6B&#8212;C1B&#8212;C2B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.1&#160;(4)</td><td width="30%" class="tabledata" >C1B&#8212;C6B&#8212;C7B&#8212;N2B</td><td width="20%" class="tabledata" >154.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >Cl1B&#8212;C1B&#8212;C2B&#8212;C3B</td><td width="20%" class="tabledata" >177.29&#160;(19)</td><td width="30%" class="tabledata" >C5B&#8212;C6B&#8212;C7B&#8212;N2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>26.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1B&#8212;C2B&#8212;C3B&#8212;C4B</td><td width="20%" class="tabledata" >0.2&#160;(4)</td><td width="30%" class="tabledata" >C1B&#8212;C6B&#8212;C7B&#8212;N1B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>86.3&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >1.0&#160;(4)</td><td width="30%" class="tabledata" >C5B&#8212;C6B&#8212;C7B&#8212;N1B</td><td width="20%" class="tabledata" >92.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;C4B&#8212;C11B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.3&#160;(3)</td><td width="30%" class="tabledata" >C7B&#8212;N1B&#8212;C8B&#8212;C9B</td><td width="20%" class="tabledata" >60.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F5D&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >146.6&#160;(9)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;C9B&#8212;C10B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>56.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F4C&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>58.6&#160;(7)</td><td width="30%" class="tabledata" >C7B&#8212;N2B&#8212;C10B&#8212;C9B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>59.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >F5B&#8212;C11B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>11.4&#160;(9)</td><td width="30%" class="tabledata" >C8B&#8212;C9B&#8212;C10B&#8212;N2B</td><td width="20%" class="tabledata" >56.0&#160;(3)</td></tr></table>
  288. </div>
  289. <!-- endtablewrapgeomlongdiv -->
  290. <div class="tablewraphbondslong">
  291. <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
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  297. <col width="15%"></col>
  298. </colgroup>
  299. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >N1A&#8212;H1NA&#183;&#183;&#183;O1W<sup>i</sup></td><td width="15%" class="tabledata" >0.90&#160;(3)</td><td width="15%" class="tabledata" >2.07&#160;(4)</td><td width="15%" class="tabledata" >2.885&#160;(3)</td><td width="15%" class="tabledata" >151&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >N1B&#8212;H1NB&#183;&#183;&#183;Cl1A<sup>ii</sup></td><td width="15%" class="tabledata" >0.89&#160;(3)</td><td width="15%" class="tabledata" >2.76&#160;(3)</td><td width="15%" class="tabledata" >3.595&#160;(2)</td><td width="15%" class="tabledata" >156&#160;(2)</td></tr><tr><td width="40%" class="tabledata" >N2B&#8212;H2NB&#183;&#183;&#183;O2W</td><td width="15%" class="tabledata" >0.84&#160;(3)</td><td width="15%" class="tabledata" >2.18&#160;(4)</td><td width="15%" class="tabledata" >2.969&#160;(3)</td><td width="15%" class="tabledata" >156&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >O1W&#8212;H1W1&#183;&#183;&#183;N2B<sup>iii</sup></td><td width="15%" class="tabledata" >0.86&#160;(4)</td><td width="15%" class="tabledata" >1.95&#160;(4)</td><td width="15%" class="tabledata" >2.815&#160;(3)</td><td width="15%" class="tabledata" >174&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >O1W&#8212;H2W1&#183;&#183;&#183;N2A<sup>iv</sup></td><td width="15%" class="tabledata" >0.87&#160;(4)</td><td width="15%" class="tabledata" >2.02&#160;(3)</td><td width="15%" class="tabledata" >2.867&#160;(3)</td><td width="15%" class="tabledata" >165&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >O2W&#8212;H1W2&#183;&#183;&#183;N1B<sup>v</sup></td><td width="15%" class="tabledata" >0.83&#160;(3)</td><td width="15%" class="tabledata" >2.09&#160;(3)</td><td width="15%" class="tabledata" >2.891&#160;(3)</td><td width="15%" class="tabledata" >161&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >O2W&#8212;H2W2&#183;&#183;&#183;N1A<sup>vi</sup></td><td width="15%" class="tabledata" >0.87&#160;(4)</td><td width="15%" class="tabledata" >1.98&#160;(4)</td><td width="15%" class="tabledata" >2.844&#160;(3)</td><td width="15%" class="tabledata" >176&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >C2A&#8212;H2AA&#183;&#183;&#183;O2W</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.35</td><td width="15%" class="tabledata" >3.249&#160;(3)</td><td width="15%" class="tabledata" >164</td></tr><tr><td width="40%" class="tabledata" >C5A&#8212;H5AA&#183;&#183;&#183;F1A</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.42</td><td width="15%" class="tabledata" >2.747&#160;(3)</td><td width="15%" class="tabledata" >100</td></tr><tr><td width="40%" class="tabledata" >C5A&#8212;H5AA&#183;&#183;&#183;N1A</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.52</td><td width="15%" class="tabledata" >2.835&#160;(3)</td><td width="15%" class="tabledata" >100</td></tr><tr><td width="40%" class="tabledata" >C7A&#8212;H7AA&#183;&#183;&#183;Cl1A</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.67</td><td width="15%" class="tabledata" >3.076&#160;(3)</td><td width="15%" class="tabledata" >105</td></tr><tr><td width="40%" class="tabledata" >C2B&#8212;H2BA&#183;&#183;&#183;O1W<sup>iv</sup></td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.52</td><td width="15%" class="tabledata" >3.414&#160;(3)</td><td width="15%" class="tabledata" >162</td></tr><tr><td width="40%" class="tabledata" >C5B&#8212;H5BA&#183;&#183;&#183;N2B</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.53</td><td width="15%" class="tabledata" >2.838&#160;(3)</td><td width="15%" class="tabledata" >100</td></tr><tr><td width="40%" class="tabledata" >C7B&#8212;H7BA&#183;&#183;&#183;Cl1B</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.68</td><td width="15%" class="tabledata" >3.070&#160;(3)</td><td width="15%" class="tabledata" >104</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) &#8722;<i>x</i>, &#8722;<i>y</i>+1, &#8722;<i>z</i>+1; (ii) <i>x</i>+1, <i>y</i>, <i>z</i>; (iii) &#8722;<i>x</i>+1, <i>y</i>+1/2, &#8722;<i>z</i>+1/2; (iv) &#8722;<i>x</i>+1, &#8722;<i>y</i>+1, &#8722;<i>z</i>+1; (v) <i>x</i>&#8722;1, <i>y</i>, <i>z</i>; (vi) <i>x</i>, &#8722;<i>y</i>+1/2, <i>z</i>&#8722;1/2.</td></tr></table>
  300. </div>
  301. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp --><!-- startgeom --><!-- endgeom -->
  302. <div class="tablewraphbondsshort">
  303. <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  304. <colgroup span="5">
  305. <col width="40%"></col>
  306. <col width="15%"></col>
  307. <col width="15%"></col>
  308. <col width="15%"></col>
  309. <col width="15%"></col>
  310. </colgroup>
  311. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >N1A&#8212;H1NA&#183;&#183;&#183;O1W<sup>i</sup></td><td width="15%" class="tabledata" >0.90&#160;(3)</td><td width="15%" class="tabledata" >2.07&#160;(4)</td><td width="15%" class="tabledata" >2.885&#160;(3)</td><td width="15%" class="tabledata" >151&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >N1B&#8212;H1NB&#183;&#183;&#183;Cl1A<sup>ii</sup></td><td width="15%" class="tabledata" >0.89&#160;(3)</td><td width="15%" class="tabledata" >2.76&#160;(3)</td><td width="15%" class="tabledata" >3.595&#160;(2)</td><td width="15%" class="tabledata" >156&#160;(2)</td></tr><tr><td width="40%" class="tabledata" >N2B&#8212;H2NB&#183;&#183;&#183;O2W</td><td width="15%" class="tabledata" >0.84&#160;(3)</td><td width="15%" class="tabledata" >2.18&#160;(4)</td><td width="15%" class="tabledata" >2.969&#160;(3)</td><td width="15%" class="tabledata" >156&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >O1W&#8212;H1W1&#183;&#183;&#183;N2B<sup>iii</sup></td><td width="15%" class="tabledata" >0.86&#160;(4)</td><td width="15%" class="tabledata" >1.95&#160;(4)</td><td width="15%" class="tabledata" >2.815&#160;(3)</td><td width="15%" class="tabledata" >174&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >O1W&#8212;H2W1&#183;&#183;&#183;N2A<sup>iv</sup></td><td width="15%" class="tabledata" >0.87&#160;(4)</td><td width="15%" class="tabledata" >2.02&#160;(3)</td><td width="15%" class="tabledata" >2.867&#160;(3)</td><td width="15%" class="tabledata" >165&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >O2W&#8212;H1W2&#183;&#183;&#183;N1B<sup>v</sup></td><td width="15%" class="tabledata" >0.83&#160;(3)</td><td width="15%" class="tabledata" >2.09&#160;(3)</td><td width="15%" class="tabledata" >2.891&#160;(3)</td><td width="15%" class="tabledata" >161&#160;(3)</td></tr><tr><td width="40%" class="tabledata" >O2W&#8212;H2W2&#183;&#183;&#183;N1A<sup>vi</sup></td><td width="15%" class="tabledata" >0.87&#160;(4)</td><td width="15%" class="tabledata" >1.98&#160;(4)</td><td width="15%" class="tabledata" >2.844&#160;(3)</td><td width="15%" class="tabledata" >176&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >C2A&#8212;H2AA&#183;&#183;&#183;O2W</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.35</td><td width="15%" class="tabledata" >3.249&#160;(3)</td><td width="15%" class="tabledata" >164</td></tr><tr><td width="40%" class="tabledata" >C5A&#8212;H5AA&#183;&#183;&#183;F1A</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.42</td><td width="15%" class="tabledata" >2.747&#160;(3)</td><td width="15%" class="tabledata" >100</td></tr><tr><td width="40%" class="tabledata" >C5A&#8212;H5AA&#183;&#183;&#183;N1A</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.52</td><td width="15%" class="tabledata" >2.835&#160;(3)</td><td width="15%" class="tabledata" >100</td></tr><tr><td width="40%" class="tabledata" >C7A&#8212;H7AA&#183;&#183;&#183;Cl1A</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.67</td><td width="15%" class="tabledata" >3.076&#160;(3)</td><td width="15%" class="tabledata" >105</td></tr><tr><td width="40%" class="tabledata" >C2B&#8212;H2BA&#183;&#183;&#183;O1W<sup>iv</sup></td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.52</td><td width="15%" class="tabledata" >3.414&#160;(3)</td><td width="15%" class="tabledata" >162</td></tr><tr><td width="40%" class="tabledata" >C5B&#8212;H5BA&#183;&#183;&#183;N2B</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.53</td><td width="15%" class="tabledata" >2.838&#160;(3)</td><td width="15%" class="tabledata" >100</td></tr><tr><td width="40%" class="tabledata" >C7B&#8212;H7BA&#183;&#183;&#183;Cl1B</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.68</td><td width="15%" class="tabledata" >3.070&#160;(3)</td><td width="15%" class="tabledata" >104</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) &#8722;<i>x</i>, &#8722;<i>y</i>+1, &#8722;<i>z</i>+1; (ii) <i>x</i>+1, <i>y</i>, <i>z</i>; (iii) &#8722;<i>x</i>+1, <i>y</i>+1/2, &#8722;<i>z</i>+1/2; (iv) &#8722;<i>x</i>+1, &#8722;<i>y</i>+1, &#8722;<i>z</i>+1; (v) <i>x</i>&#8722;1, <i>y</i>, <i>z</i>; (vi) <i>x</i>, &#8722;<i>y</i>+1/2, <i>z</i>&#8722;1/2.</td></tr></table>
  312. </div>
  313. <!-- endtablewraphbondsshortdiv -->
  314. </div>
  315. <!-- enddatablockdiv --><a name="extratables"></a>
  316. <div class="acknowledgements">
  317. <a name="acknowledgements"></a>
  318. <div class="heading2">
  319. Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  320. </div>
  321. <!-- endheading2div --><p>HKF and RK thank the Malaysian Government and Universiti Sains Malaysia for the
  322. Science Fund grant No. 305/PFIZIK/613312. RK thanks Universiti Sains Malaysia
  323. for the award of a post-doctoral research fellowship.</p>
  324. </div>
  325. <!-- endacknowledgementsdiv -->
  326. <div class="references">
  327. <a name="references"></a><a class="buttons" title="link to reference list" href="./at2619bdy.html#References">references</a>
  328. </div>
  329. <!-- endreferencesdiv -->
  330. <div class="publreferences">
  331. <a name="publreferences"></a>
  332. <div class="heading2">
  333. References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  334. </div>
  335. <!-- endheading2div --><p>Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. &amp; Taylor, R. (1987). <i>J. Chem. Soc. Perkin Trans. 2</i>, pp. S1&#8211;S19.<br /><br />Bernstein, J., Davis, R. E., Shimoni, L. &amp; Chang, N.-L. (1995). <i>Angew. Chem. Int. Ed. Engl.</i> <b>34</b>, 1555&#8211;1573.<br /><br />Bruker (2005). <i>APEX2</i>, <i>SAINT</i> and <i>SADABS</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Cremer, D. &amp; Pople, J. A. (1975). <i>J. Am. Chem. Soc.</i> <b>97</b>, 1354&#8211;1358.<br /><br />Drandarov, K., Guggisberg, A. &amp; Hesse, M. (1999). <i>Helv. Chim. Acta</i>, <b>82</b>, 229&#8211;234.<br /><br />Finch, H., Peterson, E. A. &amp; Ballard, S. A. (1952). <i>J. Am. Chem. Soc.</i> <b>74</b>, 2016&#8211;2021.<br /><br />Horvath, D. (1997). <i>J. Med. Chem.</i> <b>40</b>, 2412&#8211;2418.<br /><br />Katritzky, A. R., Singh, S. K. &amp; HeJ, H.-Y. (2002). <i>Org. Chem</i>. <b>67</b>, 3115&#8211;3117.<br /><br />Riebsomer, J. L. &amp; Morey, G. H. (1950). <i>J Org. Chem.</i> <b>15</b>, 245&#8211;248.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112&#8211;122.<br /><br />Siddiqui, A. Q., Merson-Davies, L. &amp; Cullis, P. M. (1999). <i>J. Chem. Soc. Perkin Trans. 1</i>, pp.3243&#8211;3248.<br /><br />Spek, A. L. (2003). <i>J. Appl. Cryst.</i> <b>36</b>, 7&#8211;13.<br /><br /></p>
  336. </div>
  337. <!-- endpublreferencesdiv -->
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